GENERAL INFO

Title: 000222166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130141
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13NO4S
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1217.52706403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3054 1.1799 -0.9882 8.4468

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4614 -102.0333 -119.1939 -4.1877 12.3844 -1.0235

JOB |

Energies

Energy Value Units
SCF Done: -1217.52700711 Eh
Zero-point correction 0.230323 Eh
Thermal correction to Energy 0.248691 Eh
Thermal correction to Enthalpy 0.249635 Eh
Thermal correction to Gibbs Free Energy 0.183272 Eh
Sum of electronic and zero-point Energies -1217.296684 Eh
Sum of electronic and thermal Energies -1217.278316 Eh
Sum of electronic and thermal Enthalpies -1217.277372 Eh
Sum of electronic and thermal Free Energies -1217.343735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2656 1.0517 1.3880 8.4470

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2398 -101.7199 -120.5617 4.7770 10.6689 -0.5146

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